Theoretical study on the carrier transport properties of organic crystals based on the precise determination of the crystal geometry and the band structure
| Project/Area Number |
26810009
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Physical chemistry
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| Research Institution | University of the Ryukyus |
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Principal Investigator |
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| Research Collaborator |
HAMADA Ikutaro 物質・材料研究機構, エネルギー・環境材料研究拠点, 主任研究員 (80419465)
MORIKAWA Yoshitada 大阪大学, 大学院工学研究科, 教授 (80358184)
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| Project Period (FY) |
2014-04-01 – 2017-03-31
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| Project Status |
Completed (Fiscal Year 2016)
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| Budget Amount *help |
¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2016: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2015: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2014: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
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| Keywords | 有機半導体結晶 / 分子間力 / 飛び移り積分 / キャリア輸送 / 結晶構造 / バンド構造 / ファン・デル・ワールス力 / GW近似 / 有機半導体 / イオン化ポテンシャル・電子親和力 / 分子配向 / Wannier関数 / ファン・デル・ワールス（vdW）相互作用 / vdW密度汎関数 / 構造歪み / キャリア伝導機構 |
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| Outline of Final Research Achievements |
To obtain the insights on the physical or chemical origins dominating the carrier transport properties in organic semiconductors, first-principles electronic structure calculations of organic molecular crystals were performed. With the recently proposed theoretical method accurately determining the intermolecular forces in molecular solids, we accurately predicted the lattice constants and the molecular configuration of the typical organic solids. We indicated the structural parameters dominating the carrier transport, through the examination of the impact of the geometrical parameters upon the electronic structure. We applied the accurate theoretical method for determination of the quasiparticle energies of the injected hole or electron, and clarified the geometrical factors dominating the energy levels of the injected charge.
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Report
(4 results)
Research Products
(27 results)
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[Journal Article] Suppressing molecular vibrations in organic semiconductors by inducing strain2016
Author(s)
T. Kubo, R. Haeusermann, J. Tsurumi, J. Soeda, Y. Okada, Y. Yamashita, N. Akamatsu, A. Shishido, C. Mitsui, T. Okamoto, S. Yanagisawa, H. Matsui, and J. Takeya
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Journal Title
Nature Communications
Volume: 7
Issue: 1
Pages: 11156-11156
DOI
Related Report
Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
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